Mechanistic modelling of Fe3+-EDDS mediated photo-fenton revisited: lumped radicals and sensitivity analysis

This study proposes a new kinetic model of the Fe3+-EDDS mediated photo-Fenton process at circumneutral pH when applied to microcontaminants (MCs) removal. The model is also able to work in the absence of H2O2, when EDDS•3- radicals generated from the lysis of the Fe3+-EDDS complex are responsible f...

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Autores: Nasr Esfahani, Kourosh|||0000-0002-5400-7553, Pérez Moya, Montserrat|||0000-0001-9935-6514, Graells Sobré, Moisès|||0000-0002-0553-2191, Miralles Cuevas, Sara, Cabrera Reina, Alejandro
Tipo de recurso: artículo
Fecha de publicación:2023
País:España
Institución:Universitat Politècnica de Catalunya (UPC)
Repositorio:UPCommons. Portal del coneixement obert de la UPC
Idioma:inglés
OAI Identifier:oai:upcommons.upc.edu:2117/422117
Acceso en línea:https://hdl.handle.net/2117/422117
https://dx.doi.org/10.1016/j.cej.2023.142559
Access Level:acceso abierto
Palabra clave:Photo-Fenton
Photo-catalytic reaction
Kinetic model
Microcontaminants
Fe3+-EDDS
Lumped radicals
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spelling Mechanistic modelling of Fe3+-EDDS mediated photo-fenton revisited: lumped radicals and sensitivity analysisNasr Esfahani, Kourosh|||0000-0002-5400-7553Pérez Moya, Montserrat|||0000-0001-9935-6514Graells Sobré, Moisès|||0000-0002-0553-2191Miralles Cuevas, SaraCabrera Reina, AlejandroPhoto-FentonPhoto-catalytic reactionKinetic modelMicrocontaminantsFe3+-EDDSLumped radicalsThis study proposes a new kinetic model of the Fe3+-EDDS mediated photo-Fenton process at circumneutral pH when applied to microcontaminants (MCs) removal. The model is also able to work in the absence of H2O2, when EDDS•3- radicals generated from the lysis of the Fe3+-EDDS complex are responsible for MCs degradation, representing a new advance in this research field. A novel semi-empirical approach based on lumping radical species is adopted. This is done by including a factor in the model to describe the lower oxidation capacity of EDDS•3- radicals in front of hydroxyl radicals. Model calibration demonstrated the effectiveness of the semi-empirical strategy to successfully predict the system behaviour in terms of sulfamethoxazole (SMX, model MC), Fe3+-EDDS and H2O2 (when needed) concentration evolution during the process. Then, a global sensitivity analysis (GSA) was carried out to reduce the computation cost of the model, indicating that once the initial Fe3+-EDDS complex is oxidized to Fe3+-EDDSox, its photo-activation to (Fe3+-EDDSox)* is not actually reversible despite possible. Finally, the model was validated, showing that experimental data could be predicted properly, with NRMSE (Normalized Root Mean Square Errors) < 0.08 for SMX and < 0.15 for Fe3+-EDDS (normalized data). The oxidation capacity of the EDDS•3- radicals was estimated to be approximately 11% that of the hydroxyl radicals.Peer Reviewed20232023-05-1520252025-01-17journal articlehttp://purl.org/coar/resource_type/c_6501AMhttp://purl.org/coar/version/c_ab4af688f83e57aainfo:eu-repo/semantics/articleapplication/pdfhttps://hdl.handle.net/2117/422117https://dx.doi.org/10.1016/j.cej.2023.142559reponame:UPCommons. Portal del coneixement obert de la UPCinstname:Universitat Politècnica de Catalunya (UPC)Inglésengopen accesshttp://purl.org/coar/access_right/c_abf2Attribution-NonCommercial-NoDerivatives 4.0 Internationalhttp://creativecommons.org/licenses/by-nc-nd/4.0/info:eu-repo/semantics/openAccessoai:upcommons.upc.edu:2117/4221172026-05-27T15:37:01Z
dc.title.none.fl_str_mv Mechanistic modelling of Fe3+-EDDS mediated photo-fenton revisited: lumped radicals and sensitivity analysis
title Mechanistic modelling of Fe3+-EDDS mediated photo-fenton revisited: lumped radicals and sensitivity analysis
spellingShingle Mechanistic modelling of Fe3+-EDDS mediated photo-fenton revisited: lumped radicals and sensitivity analysis
Nasr Esfahani, Kourosh|||0000-0002-5400-7553
Photo-Fenton
Photo-catalytic reaction
Kinetic model
Microcontaminants
Fe3+-EDDS
Lumped radicals
title_short Mechanistic modelling of Fe3+-EDDS mediated photo-fenton revisited: lumped radicals and sensitivity analysis
title_full Mechanistic modelling of Fe3+-EDDS mediated photo-fenton revisited: lumped radicals and sensitivity analysis
title_fullStr Mechanistic modelling of Fe3+-EDDS mediated photo-fenton revisited: lumped radicals and sensitivity analysis
title_full_unstemmed Mechanistic modelling of Fe3+-EDDS mediated photo-fenton revisited: lumped radicals and sensitivity analysis
title_sort Mechanistic modelling of Fe3+-EDDS mediated photo-fenton revisited: lumped radicals and sensitivity analysis
dc.creator.none.fl_str_mv Nasr Esfahani, Kourosh|||0000-0002-5400-7553
Pérez Moya, Montserrat|||0000-0001-9935-6514
Graells Sobré, Moisès|||0000-0002-0553-2191
Miralles Cuevas, Sara
Cabrera Reina, Alejandro
author Nasr Esfahani, Kourosh|||0000-0002-5400-7553
author_facet Nasr Esfahani, Kourosh|||0000-0002-5400-7553
Pérez Moya, Montserrat|||0000-0001-9935-6514
Graells Sobré, Moisès|||0000-0002-0553-2191
Miralles Cuevas, Sara
Cabrera Reina, Alejandro
author_role author
author2 Pérez Moya, Montserrat|||0000-0001-9935-6514
Graells Sobré, Moisès|||0000-0002-0553-2191
Miralles Cuevas, Sara
Cabrera Reina, Alejandro
author2_role author
author
author
author
dc.subject.none.fl_str_mv Photo-Fenton
Photo-catalytic reaction
Kinetic model
Microcontaminants
Fe3+-EDDS
Lumped radicals
topic Photo-Fenton
Photo-catalytic reaction
Kinetic model
Microcontaminants
Fe3+-EDDS
Lumped radicals
description This study proposes a new kinetic model of the Fe3+-EDDS mediated photo-Fenton process at circumneutral pH when applied to microcontaminants (MCs) removal. The model is also able to work in the absence of H2O2, when EDDS•3- radicals generated from the lysis of the Fe3+-EDDS complex are responsible for MCs degradation, representing a new advance in this research field. A novel semi-empirical approach based on lumping radical species is adopted. This is done by including a factor in the model to describe the lower oxidation capacity of EDDS•3- radicals in front of hydroxyl radicals. Model calibration demonstrated the effectiveness of the semi-empirical strategy to successfully predict the system behaviour in terms of sulfamethoxazole (SMX, model MC), Fe3+-EDDS and H2O2 (when needed) concentration evolution during the process. Then, a global sensitivity analysis (GSA) was carried out to reduce the computation cost of the model, indicating that once the initial Fe3+-EDDS complex is oxidized to Fe3+-EDDSox, its photo-activation to (Fe3+-EDDSox)* is not actually reversible despite possible. Finally, the model was validated, showing that experimental data could be predicted properly, with NRMSE (Normalized Root Mean Square Errors) < 0.08 for SMX and < 0.15 for Fe3+-EDDS (normalized data). The oxidation capacity of the EDDS•3- radicals was estimated to be approximately 11% that of the hydroxyl radicals.
publishDate 2023
dc.date.none.fl_str_mv 2023
2023-05-15
2025
2025-01-17
dc.type.none.fl_str_mv journal article
http://purl.org/coar/resource_type/c_6501
AM
http://purl.org/coar/version/c_ab4af688f83e57aa
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv https://hdl.handle.net/2117/422117
https://dx.doi.org/10.1016/j.cej.2023.142559
url https://hdl.handle.net/2117/422117
https://dx.doi.org/10.1016/j.cej.2023.142559
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
Attribution-NonCommercial-NoDerivatives 4.0 International
http://creativecommons.org/licenses/by-nc-nd/4.0/
dc.rights.openaire.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv open access
http://purl.org/coar/access_right/c_abf2
Attribution-NonCommercial-NoDerivatives 4.0 International
http://creativecommons.org/licenses/by-nc-nd/4.0/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv reponame:UPCommons. Portal del coneixement obert de la UPC
instname:Universitat Politècnica de Catalunya (UPC)
instname_str Universitat Politècnica de Catalunya (UPC)
reponame_str UPCommons. Portal del coneixement obert de la UPC
collection UPCommons. Portal del coneixement obert de la UPC
repository.name.fl_str_mv
repository.mail.fl_str_mv
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